REMARK Name = BDB047041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.990 -3.542 -0.010 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.518 -2.300 0.430 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.278 -1.125 0.233 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.053 0.252 0.541 0.00 0.00 -0.014 A ATOM 5 C LIG 1 -2.169 0.956 0.097 0.00 0.00 +0.028 A ATOM 6 N LIG 1 -3.100 0.045 -0.417 0.00 0.00 -0.280 N ATOM 7 C LIG 1 -4.416 0.322 -0.874 0.00 0.00 +0.263 C ATOM 8 O LIG 1 -4.899 -0.408 -1.739 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -2.362 2.439 0.081 0.00 0.00 +0.064 C ATOM 10 C LIG 1 -2.515 -1.225 -0.402 0.00 0.00 +0.057 A ATOM 11 C LIG 1 -3.003 -2.472 -0.842 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -2.224 -3.619 -0.641 0.00 0.00 +0.048 A ENDROOT BRANCH 7 13 ATOM 13 C LIG 1 -5.281 1.410 -0.363 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -6.040 2.161 -1.269 0.00 0.00 +0.015 A ATOM 15 C LIG 1 -6.885 3.169 -0.800 0.00 0.00 +0.021 A ATOM 16 C LIG 1 -6.983 3.409 0.570 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 -8.023 4.651 1.147 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 -6.249 2.644 1.478 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -5.402 1.635 1.014 0.00 0.00 +0.015 A ENDBRANCH 7 13 BRANCH 1 21 ATOM 20 C LIG 1 -0.529 -5.859 -0.275 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -0.151 -4.592 0.248 0.00 0.00 -0.495 OA ENDBRANCH 1 21 BRANCH 4 22 ATOM 22 C LIG 1 0.161 0.820 1.220 0.00 0.00 +0.072 C BRANCH 22 23 ATOM 23 C LIG 1 1.318 0.750 0.250 0.00 0.00 -0.040 A ATOM 24 C LIG 1 2.459 -0.001 0.578 0.00 0.00 +0.049 A ATOM 25 C LIG 1 3.559 -0.047 -0.282 0.00 0.00 +0.122 A ATOM 26 C LIG 1 3.518 0.615 -1.504 0.00 0.00 +0.046 A ATOM 27 C LIG 1 2.398 1.373 -1.840 0.00 0.00 +0.004 A ATOM 28 C LIG 1 1.312 1.452 -0.965 0.00 0.00 +0.004 A BRANCH 25 29 ATOM 29 O LIG 1 4.615 -0.824 0.098 0.00 0.00 -0.475 OA BRANCH 29 30 ATOM 30 C LIG 1 5.840 -0.138 0.427 0.00 0.00 +0.200 C ATOM 31 C LIG 1 5.615 1.115 1.294 0.00 0.00 +0.067 C ATOM 32 C LIG 1 6.630 -1.161 1.263 0.00 0.00 +0.067 C BRANCH 30 33 ATOM 33 C LIG 1 6.718 0.167 -0.801 0.00 0.00 +0.348 C ATOM 34 O LIG 1 6.627 -0.319 -1.918 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 7.723 1.036 -0.549 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 8.195 1.096 -1.407 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 8